Dynamic phenomena and viscous properties in a liquid crystal: A theoretical treatment and molecular dynamic simulations

The molecular dynamics (MD) simulations, based on a realistic atom–atom interaction potentials were performed on 4-heptyloxy-4′-cyanobiphenyl (7OCB) and 4-hexyloxy-benzylidene-4′-amino-benzonitrile (HBAB) in nematic phase. The set of the order parameters (OPs) S2L (L = 1, 2, 3), rotational self-diffusion (RSD) coefficient D⊥, rotational γi (i = 1, 2) and Leslie αi (i = 1, … , 6) viscosity coefficients, the set of the orientational correlation times τ j 0 i (i = 1, 2; j = 0, 1) for 7OCB and HBAB in the nematic phase are calculated. Reasonable agreement between the calculated and the experimentally obtained data on S2, τ 00 1 , and γ1 has been obtained.